2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde

C20H24F2N3O3P — CID 154999702

About 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde

2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde (PubChem CID 154999702) has the molecular formula C20H24F2N3O3P and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde
• PubChem CID: 154999702
• Molecular Formula: C20H24F2N3O3P
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.15
• IUPAC Name: 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde
• SMILES: Cn1c(COc2cccc(C(F)(F)P)c2)nnc1C1CCC(C2(C=O)CO2)CC1
• InChI: InChI=1S/C20H24F2N3O3P/c1-25-17(10-27-16-4-2-3-15(9-16)20(21,22)29)23-24-18(25)13-5-7-14(8-6-13)19(11-26)12-28-19/h2-4,9,11,13-14H,5-8,10,12,29H2,1H3
• InChIKey: HYJVYSGVKSQGOE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 69.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?

The IUPAC name of 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde (CID 154999702) is 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde.

What is the SMILES notation for 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?

The canonical SMILES for 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde is Cn1c(COc2cccc(C(F)(F)P)c2)nnc1C1CCC(C2(C=O)CO2)CC1.

What is the InChIKey of 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?

The InChIKey is HYJVYSGVKSQGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N3O3P/c1-25-17(10-27-16-4-2-3-15(9-16)20(21,22)29)23-24-18(25)13-5-7-14(8-6-13)19(11-26)12-28-19/h2-4,9,11,13-14H,5-8,10,12,29H2,1H3.

What are the key properties of 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?

2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde has a molecular weight of 423.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[3-[difluoro(phosphanyl)methyl]phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 154999702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).